Summary

IMPPAT Phytochemical identifier: IMPHY006736

Phytochemical name: 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate

Synonymous chemical names:
ginsenoyne g

External chemical identifiers:
CID:101618813

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Chemical structure information

SMILES:
CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(OC(=O)C)CC

InChI:
InChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17?,18-,19+/m0/s1

InChIKey:
UDOFLRJQZVKUBL-JLMCIHFGSA-N

DeepSMILES:
CCCCCCC[C@@H]O[C@@H]3CC#CC#CCOC=O)C)))CC

Functional groups:
CC#CC#CC, COC(C)=O, C[C@@H]1O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 2.098

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Chemical structure download